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ENAMINE-ZINC05131518

 MMsINC code: MMs01592766
Type: Neutral
Formula: C18H18FN3O2S
SMILES:   S(CCOc1ccc(F)cc1)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H18FN3O2S/c1-22-17(13-3-7-15(23-2)8-4-13)20-21-18(22)25-12-11-24-16-9-5-14(19)6-10-16/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -6.37627  SlogP: 4.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00569679  Sterimol/B1: 2.0523  Sterimol/B2: 2.19812  Sterimol/B3: 2.9163
  Sterimol/B4: 6.10374  Sterimol/L: 22.7721 
 
 Surface and Volume Properties
  Accessible surface: 624.852  Positive charged surface: 388.697  Negative charged surface: 236.156  Volume: 328.375
  Hydrophobic surface: 537.247  Hydrophilic surface: 87.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.